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thermoatoms/calphy

v0.2.0MIT

Agent skills for installing, running, analysing, and troubleshooting calphy free-energy calculations with LAMMPS.

calphy-alchemy

Run calphy alchemical transformations: mode: alchemy to get the free-energy difference between two interatomic potentials for the same structure (upsampling a cheap potential to an expensive one, comparing potentials), and mode: composition_scaling to get the free-energy change with composition or the cost of substitutional defects. Use when the question is a free-energy difference between two Hamiltonians or two compositions rather than an absolute free energy.

Read SKILL.md at the source

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